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Would like to have further discussion. Currently it looks to me that the heavy computations will be done via the MD Calculator. Otherwise some possible linear algebra may be performed which can easily be handled with numba. I get the feeling that a python implementation should be written and then through profiling parts may be dropped into c++ code.
The text was updated successfully, but these errors were encountered:
Would like to have further discussion. Currently it looks to me that the heavy computations will be done via the MD Calculator. Otherwise some possible linear algebra may be performed which can easily be handled with numba. I get the feeling that a python implementation should be written and then through profiling parts may be dropped into c++ code.
The text was updated successfully, but these errors were encountered: